CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101038_p0 (1097)

Formula C₂₃H₃₄N₂O₂

MW 370.53

InChIKey CVYXVHLERDWPTG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.3931

PSA 49.41

MR 116.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.06266

PM7_Total_Energy_ev -4247.29416

PM7_Electronic_Energy_ev -37611.47533

PM7_Dipole_Debye 5.30873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 424.75

PM7_COSMO_Volue_cubic_ang 510.01

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.534214306442252

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-(2-oxobutyl)piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)CC)/C=C/c1ccccc1)C

InChI 1/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/b15-14+/t18-,21+,22-/m0/s1

AuxInfo 1/1/N:17,16,18,21,19,1,2,3,11,12,4,5,13,7,8,14,20,23,6,10,22,15,9,25,24,27,26/E:(7,8)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;;;;s10s16;s10;s17;s8;s18s21s22;s14s15s20;s9s22;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;4.1411,.3157,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,5.0104,0;5.4035,4.4653,0;4.5061,2.4172,0;-.866,4.5104,0;0,3.0104,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.866,4.5104,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;-1.116,4.0774,0;-.616,4.9434,0;.5,3.0104,0;-.5,3.0104,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;

Duplicates CHEMBL101038_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.sdf

Formula	C₂₃H₃₄N₂O₂
MW	370.53
InChIKey	CVYXVHLERDWPTG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.3931
PSA	49.41
MR	116.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.06266
PM7_Total_Energy_ev	-4247.29416
PM7_Electronic_Energy_ev	-37611.47533
PM7_Dipole_Debye	5.30873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	424.75
PM7_COSMO_Volue_cubic_ang	510.01
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.534214306442252
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-(2-oxobutyl)piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(=O)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)CC)/C=C/c1ccccc1)C
InChI	1/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/b15-14+/t18-,21+,22-/m0/s1
AuxInfo	1/1/N:17,16,18,21,19,1,2,3,11,12,4,5,13,7,8,14,20,23,6,10,22,15,9,25,24,27,26/E:(7,8)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;;;;s10s16;s10;s17;s8;s18s21s22;s14s15s20;s9s22;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;4.1411,.3157,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,5.0104,0;5.4035,4.4653,0;4.5061,2.4172,0;-.866,4.5104,0;0,3.0104,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.866,4.5104,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;-1.116,4.0774,0;-.616,4.9434,0;.5,3.0104,0;-.5,3.0104,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;
Duplicates	CHEMBL101038_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p0.sdf